5IS0
 
 | | Structure of TRPV1 in complex with capsazepine, determined in lipid nanodisc | | Descriptor: | Transient receptor potential cation channel subfamily V member 1, capsazepine | | Authors: | Gao, Y, Cao, E, Julius, D, Cheng, Y. | | Deposit date: | 2016-03-15 | | Release date: | 2016-05-25 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.43 Å) | | Cite: | TRPV1 structures in nanodiscs reveal mechanisms of ligand and lipid action.
Nature, 534, 2016
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5IHH
 | | Crystal structure of human transthyretin in complex with luteolin-MeO at 1.35 A resolution | | Descriptor: | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-chromen-4-one, SODIUM ION, Transthyretin | | Authors: | Begum, A, Nilsson, L, Olofsson, A, Sauer-Eriksson, A.E. | | Deposit date: | 2016-02-29 | | Release date: | 2016-04-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Modifications of the 7-Hydroxyl Group of the Transthyretin Ligand Luteolin Provide Mechanistic Insights into Its Binding Properties and High Plasma Specificity.
Plos One, 11, 2016
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5IJF
 | | Crystal structure of Human Serum Albumin in the presence of 0.5 mM zinc at pH 9.0 | | Descriptor: | Serum albumin, UNKNOWN LIGAND, ZINC ION | | Authors: | Handing, K.B, Shabalin, I.G, Cooper, D.R, Grabowski, M, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2016-03-02 | | Release date: | 2016-03-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Circulatory zinc transport is controlled by distinct interdomain sites on mammalian albumins.
Chem Sci, 7, 2016
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4HEX
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7UK4
 | | KS-AT di-domain of mycobacterial Pks13 with endogenous KS ligand bound | | Descriptor: | Polyketide synthase PKS13, UNKNOWN LIGAND | | Authors: | Kim, S.K, Dickinson, M.S, Finer-Moore, J.S, Rosenberg, O.S, Stroud, R.M. | | Deposit date: | 2022-03-31 | | Release date: | 2023-02-15 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (1.94 Å) | | Cite: | Structure and dynamics of the essential endogenous mycobacterial polyketide synthase Pks13.
Nat.Struct.Mol.Biol., 30, 2023
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4PUK
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-03-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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5IRX
 | | Structure of TRPV1 in complex with DkTx and RTX, determined in lipid nanodisc | | Descriptor: | (2S)-2-(acetyloxy)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propyl pentanoate, (2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate, (4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium, ... | | Authors: | Gao, Y, Cao, E, Julius, D, Cheng, Y. | | Deposit date: | 2016-03-14 | | Release date: | 2016-05-25 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | TRPV1 structures in nanodiscs reveal mechanisms of ligand and lipid action.
Nature, 534, 2016
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1I5T
 | | SOLUTION STRUCTURE OF CYANOFERRICYTOCHROME C | | Descriptor: | CYANIDE ION, CYTOCHROME C, HEME C | | Authors: | Yao, Y, Qian, C, Ye, K, Wang, J, Tang, W. | | Deposit date: | 2001-02-28 | | Release date: | 2001-03-21 | | Last modified: | 2024-11-20 | | Method: | SOLUTION NMR | | Cite: | Solution structure of cyanoferricytochrome c: ligand-controlled conformational flexibility and electronic structure of the heme moiety.
J.Biol.Inorg.Chem., 7, 2002
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5OPY
 | | Crystal structure of anti-alphaVbeta3 integrin Fab LM609 | | Descriptor: | Heavy chain of LM609 Fab (antigen-binding fragment), Light chain of LM609 Fab (antigen-binding fragment) | | Authors: | Backovic, M, Veesler, D, Borst, A.J, James, Z.M, Zagotta, W, Ginsberg, M, Rey, F.A, DiMaio, F. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | The Therapeutic Antibody LM609 Selectively Inhibits Ligand Binding to Human alpha V beta 3 Integrin via Steric Hindrance.
Structure, 25, 2017
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4RPK
 | | Crystal structure of Micobacterium tuberculosis UDP-Galactopyranose mutase in complex with tetrafluorinated substrate analog UDP-F4-Galf | | Descriptor: | (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,3,4,4-tetrafluorotetrahydrofuran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), FLAVIN-ADENINE DINUCLEOTIDE, UDP-galactopyranose mutase | | Authors: | Van Straaten, K.E, Sanders, D.A.R. | | Deposit date: | 2014-10-30 | | Release date: | 2015-01-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structural Basis of Ligand Binding to UDP-Galactopyranose Mutase from Mycobacterium tuberculosis Using Substrate and Tetrafluorinated Substrate Analogues.
J.Am.Chem.Soc., 137, 2015
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5IIX
 | | Crystal structure of Equine Serum Albumin in the presence of 15 mM zinc at pH 6.5 | | Descriptor: | SULFATE ION, Serum albumin, UNKNOWN LIGAND, ... | | Authors: | Handing, K.B, Shabalin, I.G, Cooper, D.R, Gasiorowska, O.A, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2016-03-01 | | Release date: | 2016-03-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Circulatory zinc transport is controlled by distinct interdomain sites on mammalian albumins.
Chem Sci, 7, 2016
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8W50
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2ISK
 | | BluB bound to flavin anion (charge transfer complex) | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, BluB | | Authors: | Larsen, N.A, Taga, M.E, Howard-Jones, A.R, Walsh, C.T, Walker, G.C. | | Deposit date: | 2006-10-17 | | Release date: | 2007-03-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | BluB cannibalizes flavin to form the lower ligand of vitamin B12.
Nature, 446, 2007
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2ISL
 | | BluB bound to reduced flavin (FMNH2) and molecular oxygen. (clear crystal form) | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, BluB, OXYGEN MOLECULE | | Authors: | Larsen, N.A, Taga, M.E, Howard-Jones, A.R, Walsh, C.T, Walker, G.C. | | Deposit date: | 2006-10-17 | | Release date: | 2007-03-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | BluB cannibalizes flavin to form the lower ligand of vitamin B12.
Nature, 446, 2007
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5B5G
 | | Crystal structure of ALiS4-Streptavidin complex | | Descriptor: | SULFITE ION, Streptavidin, methyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)pyridine-3-carboxylate | | Authors: | Sugiyama, S, Terai, T, Kakinouchi, K, Fujikake, R, Nagano, T, Urano, Y. | | Deposit date: | 2016-05-04 | | Release date: | 2017-03-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Improving the Solubility of Artificial Ligands of Streptavidin to Enable More Practical Reversible Switching of Protein Localization in Cells
Chembiochem, 18, 2017
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7PNI
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7PNH
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2EU0
 | | The NMR ensemble structure of the Itk SH2 domain bound to a phosphopeptide | | Descriptor: | Lymphocyte cytosolic protein 2 phosphopeptide fragment, Tyrosine-protein kinase ITK/TSK | | Authors: | Sundd, M, Pletneva, E.V, Fulton, D.B, Andreotti, A.H. | | Deposit date: | 2005-10-27 | | Release date: | 2006-02-07 | | Last modified: | 2024-11-06 | | Method: | SOLUTION NMR | | Cite: | Molecular Details of Itk Activation by Prolyl Isomerization and Phospholigand Binding: The NMR Structure of the Itk SH2 Domain Bound to a Phosphopeptide.
J.Mol.Biol., 357, 2006
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5HRX
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with 1-butylisochromeno[3,4-c]pyrazol-5(2H)-one) compound | | Descriptor: | 1,2-ETHANEDIOL, 1-butylisochromeno[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | | Authors: | Tallant, C, Myrianthopoulos, V, Gaboriaud-Kolar, N, Newman, J.A, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Mikros, E, Knapp, S. | | Deposit date: | 2016-01-24 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
J.Med.Chem., 59, 2016
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2G5O
 | | Human estrogen receptor alpha ligand-binding domain in complex with 2-(but-1-enyl)-17beta-estradiol and a glucocorticoid receptor interacting protein 1 NR BOX II Peptide | | Descriptor: | (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L. | | Deposit date: | 2006-02-23 | | Release date: | 2007-03-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Human estrogen receptor alpha ligand-binding domain in complex with 2-(but-1-enyl)-17beta-estradiol and a glucocorticoid receptor interacting protein 1 NR BOX II Peptide
To be Published
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5E6P
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1Z8P
 | | Ferrous dioxygen complex of the A245S cytochrome P450eryF | | Descriptor: | 6-DEOXYERYTHRONOLIDE B, 6-deoxyerythronolide B hydroxylase, OXYGEN MOLECULE, ... | | Authors: | Poulos, T.L, Nagano, S. | | Deposit date: | 2005-03-31 | | Release date: | 2005-04-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structures of the ferrous dioxygen complex of wild-type cytochrome P450eryF and its mutants, A245S and A245T: investigation of the proton transfer system in P450eryF.
J.Biol.Chem., 280, 2005
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7D6J
 | | Human serum albumin complexed with benzbromarone | | Descriptor: | Serum albumin, [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone | | Authors: | Kawai, A, Yamasaki, K. | | Deposit date: | 2020-09-30 | | Release date: | 2021-02-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | Interaction of Benzbromarone with Subdomains IIIA and IB/IIA on Human Serum Albumin as the Primary and Secondary Binding Regions.
Mol Pharm., 18, 2021
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5OSJ
 | | Cdk2(WT) with covalent adduct at C177 | | Descriptor: | Cyclin-dependent kinase 2, ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate | | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | | Deposit date: | 2017-08-17 | | Release date: | 2018-03-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | High-Throughput Kinetic Analysis for Target-Directed Covalent Ligand Discovery.
Angew. Chem. Int. Ed. Engl., 57, 2018
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5OSM
 | | Cdk2(F80C, C177A) with covalent adduct at C80 | | Descriptor: | Cyclin-dependent kinase 2, methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate | | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | | Deposit date: | 2017-08-17 | | Release date: | 2018-03-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | High-Throughput Kinetic Analysis for Target-Directed Covalent Ligand Discovery.
Angew. Chem. Int. Ed. Engl., 57, 2018
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